About N-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine
N-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine (PubChem CID 86345005) has the molecular formula C24H23ClF3N7
and a molecular weight of 501.94 g/mol. Its IUPAC name is N-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine.
Molecular Properties
| Compound Name | N-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine |
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| PubChem CID | 86345005 |
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| Molecular Formula | C24H23ClF3N7 |
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| Molecular Weight | 501.94 g/mol |
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| Exact Mass | 501.17 |
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| IUPAC Name | N-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine |
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| SMILES | Cn1nccc1-c1nnc(N2CCC(NCc3ccc(Cl)nc3C(F)(F)F)CC2)c2ccccc12 |
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| InChI | InChI=1S/C24H23ClF3N7/c1-34-19(8-11-30-34)21-17-4-2-3-5-18(17)23(33-32-21)35-12-9-16(10-13-35)29-14-15-6-7-20(25)31-22(15)24(26,27)28/h2-8,11,16,29H,9-10,12-14H2,1H3 |
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| InChIKey | LPUYIYZJBUNARZ-UHFFFAOYSA-N |
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| XLogP | 4.86 |
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| TPSA | 71.76 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 501.94 |
| LogP ≤ 5 | 4.86 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine?
The IUPAC name of N-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine (CID 86345005) is N-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine.
What is the SMILES notation for N-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine?
The canonical SMILES for N-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine is Cn1nccc1-c1nnc(N2CCC(NCc3ccc(Cl)nc3C(F)(F)F)CC2)c2ccccc12.
What is the InChIKey of N-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine?
The InChIKey is LPUYIYZJBUNARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N7/c1-34-19(8-11-30-34)21-17-4-2-3-5-18(17)23(33-32-21)35-12-9-16(10-13-35)29-14-15-6-7-20(25)31-22(15)24(26,27)28/h2-8,11,16,29H,9-10,12-14H2,1H3.
What are the key properties of N-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine?
N-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine has a molecular weight of 501.94 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine is sourced from PubChem (CID 86345005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).